3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C18H15ClF2N4O — CID 54380800

IUPAC3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(N)cc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15ClF2N4O/c1-11(14-4-3-13(22)7-16(14)19)18(26,8-25-10-23-9-24-25)15-5-2-12(20)6-17(15)21/h2-7,9-10,26H,1,8,22H2
InChIKeyUZTDKFUCLGWEFT-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.39
Rot. Bonds5

About 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 54380800) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID54380800
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC Name3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(N)cc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15ClF2N4O/c1-11(14-4-3-13(22)7-16(14)19)18(26,8-25-10-23-9-24-25)15-5-2-12(20)6-17(15)21/h2-7,9-10,26H,1,8,22H2
InChIKeyUZTDKFUCLGWEFT-UHFFFAOYSA-N
XLogP3.39
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide
CID 54197330
2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 19365996
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 54380800) is 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is C=C(c1ccc(N)cc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is UZTDKFUCLGWEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c1-11(14-4-3-13(22)7-16(14)19)18(26,8-25-10-23-9-24-25)15-5-2-12(20)6-17(15)21/h2-7,9-10,26H,1,8,22H2.
What are the key properties of 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 376.79 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 54380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).